Mpro inhibitor N3

Category	SARS-CoV
CAS	884650-98-0

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Synonyms	MPro N3;Mpro inhibitor N3;884650-98-0;(E)-(4S,6S)-8-METHYL-6-((S)-3-METHYL-2-{(S)-2-[(5-METHYL-ISOXAZOLE-3-CARBONYL)-AMINO]-PROPIONYLAMINO}-BUTYRYLAMINO)-5-OXO-4-((R)-2-OXO-PYRROLIDIN-3-YLMETHYL)-NON-2-ENOIC ACID BENZYL ESTER;Inhibitor N3;(3S,6S,9S,12S,E)-Benzyl 9-isobutyl-6-isopropyl-3-methyl-1-(5-methylisoxazol-3-yl)-1,4,7,10-tetraoxo-12-(((S)-2-oxopyrrolidin-3-yl)methyl)-2,5,8,11-tetraazapentadec-13-en-15-oate;the N3 Compound;benzyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoyl]amino]butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;CHEMBL1230135;SCHEMBL23948035;CHEBI:39900;CHEBI:147376;BDBM419120;BDBM512688;acs.jmedchem.1c00409_ST.282;AKOS040756262;DB04595;BN178815;DA-75743;HY-136149;CS-0120008;NS00072734;Q27095335;Z5371961820;benzyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(5-methylisoxazole-3-carbonyl)amino]propanoyl]amino]butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;N-(5-methyl-1,2-oxazole-3-carbonyl)-L-alanyl-L-valyl-N-{(2S,3E)-5-(benzyloxy)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl}-L-leucinamide;N-[(5-methyl-1,2-oxazol-3-yl)carbonyl]-L-alanyl-L-valyl-N-{(2S,3E)-5-(benzyloxy)-5-oxo-1-[(3R)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl}-L-leucinamide;N-[(5-methyl-1,2-oxazol-3-yl)carbonyl]-L-alanyl-L-valyl-N-{(2S,3E)-5-(benzyloxy)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl}-L-leucinamide;N3;
IUPAC Name	benzyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoyl]amino]butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
Molecular Weight	402.4
Molecular Formula	C23H22N4O3
Canonical SMILES	C1COCCN1C2=CC=C(C=C2)NC3=NC=NC4=C3C=C(C=C4)C5=CC=C(O5)CO
InChI	InChI=1S/C35H48N6O8/c1-20(2)16-27(39-35(47)30(21(3)4)40-31(43)23(6)37-34(46)28-17-22(5)49-41-28)33(45)38-26(18-25-14-15-36-32(25)44)12-13-29(42)48-19-24-10-8-7-9-11-24/h7-13,17,20-21,23,25-27,30H,14-16,18-19H2,1-6H3,(H,36,44)(H,37,46)(H,38,45)(H,39,47)(H,40,43)/b13-12+/t23-,25-,26+,27-,30-/m0/s1
InChIKey	IDBWWEGDLCFCTD-VNEMRZQUSA-N
Appearance	Solid